methyl (2S,4S)-4-(2-propylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47546
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccccc1CCC
• Canonical SMILES: CCCc1ccccc1O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-3-6-11-7-4-5-8-14(11)19-12-9-13(16-10-12)15(17)18-2;/h4-5,7-8,12-13,16H,3,6,9-10H2,1-2H3;1H/t12-,13-;/m0./s1
• InChIKey: JQVNJXJKRSZRFQ-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2-propylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(2-propylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(2-propylphenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561404
• PubChem SID: 162052309
• PubChem CID: 56831467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5584587
• LogD (pH = 7.4): 2.5810916
• Log P: 2.6377654
• Molar Refractivity: 72.6544 cm^3
• Polarizability: 29.063406 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false